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PUBCHEM-ZINC06168100

 MMsINC code: MMs03576630
Type: Neutral
Formula: C17H15BrN4S
SMILES:   Brc1ccc(cc1)\C=N\n1c(nnc1SCC)-c1ccccc1
InChI:   InChI=1/C17H15BrN4S/c1-2-23-17-21-20-16(14-6-4-3-5-7-14)22(17)19-12-13-8-10-15(18)11-9-13/h3-12H,2H2,1H3/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.305 g/mol  logS: -7.61093  SlogP: 4.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750464  Sterimol/B1: 3.74497  Sterimol/B2: 3.89059  Sterimol/B3: 5.84352
  Sterimol/B4: 8.891  Sterimol/L: 15.2789 
 
 Surface and Volume Properties
  Accessible surface: 617.488  Positive charged surface: 294.345  Negative charged surface: 323.143  Volume: 329.625
  Hydrophobic surface: 513.671  Hydrophilic surface: 103.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.